ACCESSION: MSBNK-BS-BS002027
RECORD_TITLE: Hex-hexA-Mal-Hederagenin (PUT); LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.12.12)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Hex-hexA-Mal-Hederagenin (PUT)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₄₅H₆₈O₁₈
CH$EXACT_MASS: 896.4406
CH$SMILES: N/A
CH$IUPAC: N/A

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1500
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 870 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0udj-0000002293-d78f43ccc87b80a7def4
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  404.2137 13 13
  609.2814 16 16
  609.7828 12 12
  629.3699 222 222
  630.3733 91 91
  647.3792 93 93
  648.3831 35 35
  689.3892 301 301
  689.8909 26 26
  690.3927 133 133
  691.3981 28 28
  731.3994 32 32
  757.3759 74 74
  758.3747 33 33
  770.4175 139 139
  770.9198 122 122
  771.4198 66 66
  771.9251 24 24
  791.4214 33 33
  792.4123 69 69
  792.9135 58 58
  793.4169 40 40
  793.9169 14 14
  795.4514 80 80
  796.4560 33 33
  809.4324 13 13
  822.4396 15 15
  823.4474 10 10
  823.9487 12 12
  837.4265 120 120
  838.4289 92 92
  851.4434 999 999
  851.9432 85 85
  852.4462 493 493
  852.9435 16 16
  853.4493 138 138
  854.4489 30 30
  873.4380 85 85
  873.9405 78 78
  874.4433 42 42
  874.9478 18 18
  895.4308 428 428
  895.9340 41 41
  896.4351 220 220
  897.4450 237 237
  898.4484 109 109
  899.4495 29 29
  903.4664 14 14
  903.9689 19 19
  904.4691 38 38
  904.9782 28 28
  905.4793 15 15
  907.4268 16 16
  907.9354 13 13
  926.4620 24 24
  926.9623 19 19
  927.4717 55 55
  927.9740 25 25
  928.4888 11 11
  929.4255 10 10
  929.9306 11 11
  949.9796 25 25
  950.4755 18 18
  954.4622 28 28
  954.9666 24 24
  955.4897 79 79
  956.4932 33 33
  957.5031 58 58
  958.5046 37 37
  963.4194 145 145
  964.4228 77 77
  965.4211 19 19
  976.4598 11 11
  976.9681 12 12
  995.3563 146 146
  996.3561 95 95
  997.3608 48 48
  1003.5109 75 75
  1004.5121 52 52
  1007.5020 12 12
  1025.3873 14 14
  1031.4047 41 41
  1035.3538 29 29
  1075.4380 12 12
  1093.3820 11 11
  1219.5674 15 15
  1343.6472 40 40
  1344.1554 58 58
  1344.6581 44 44
  1345.1632 27 27
  1345.6488 11 11
  1375.1844 17 17
  1375.6893 22 22
  1376.1891 12 12
  1394.1271 14 14
//